(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide

C19H27F3N4O3 — CID 87868494

IUPAC(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESCC(C)CN(CC(F)F)[C@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
InChIInChI=1S/C19H27F3N4O3/c1-12(2)9-25(10-17(21)22)16(8-23)19(28)24-13-3-4-15(14(20)7-13)26-5-6-29-11-18(26)27/h3-4,7,12,16-17H,5-6,8-11,23H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyLFLFBBFAGNXADE-MRXNPFEDSA-N
MW416.44 g/mol
LogP1.68
Rot. Bonds9

About (2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide

(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 87868494) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID87868494
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Name(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESCC(C)CN(CC(F)F)[C@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
InChIInChI=1S/C19H27F3N4O3/c1-12(2)9-25(10-17(21)22)16(8-23)19(28)24-13-3-4-15(14(20)7-13)26-5-6-29-11-18(26)27/h3-4,7,12,16-17H,5-6,8-11,23H2,1-2H3,(H,24,28)/t16-/m1/s1
InChIKeyLFLFBBFAGNXADE-MRXNPFEDSA-N
XLogP1.68
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332
(2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 87868281
(2S)-2-[2,2-difluoroethyl(2,2-dimethylpropyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869030
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869026
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868404
(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868575
(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869022
(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869136
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868730
(2S)-3-amino-2-(2,2-difluoroethylcarbamoylamino)-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868308
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868861
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868468

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 87868494) is (2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide is CC(C)CN(CC(F)F)[C@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1.
What is the InChIKey of (2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is LFLFBBFAGNXADE-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27F3N4O3/c1-12(2)9-25(10-17(21)22)16(8-23)19(28)24-13-3-4-15(14(20)7-13)26-5-6-29-11-18(26)27/h3-4,7,12,16-17H,5-6,8-11,23H2,1-2H3,(H,24,28)/t16-/m1/s1.
What are the key properties of (2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 416.44 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 87868494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).